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ANALYTICONDISCOVERY-ZINC03838831

 MMsINC code: MMs00026211
Type: Neutral
Formula: C16H28N4O5
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C16H28N4O5/c1-8(2)4-11(18-3)16(25)20-10-5-9(6-12(21)14(10)23)15(24)19-7-13(17)22/h5,8,10-12,14,18,21,23H,4,6-7H2,1-3H3,(H2,17,22)(H,19,24)(H,20,25)/t10-,11+,12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.423 g/mol  logS: -1.68169  SlogP: -2.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115815  Sterimol/B1: 1.97653  Sterimol/B2: 3.80019  Sterimol/B3: 4.62336
  Sterimol/B4: 9.37081  Sterimol/L: 16.9219 
 
 Surface and Volume Properties
  Accessible surface: 646.154  Positive charged surface: 475.503  Negative charged surface: 170.651  Volume: 338.875
  Hydrophobic surface: 317.362  Hydrophilic surface: 328.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.